TDR Targets

Basic information

Technical information

TDR Targets ID: 1415372
Name: ZINC05021467
MW: 369.375 | Formula: C18H19N5O4
H donors: 1 H acceptors: 5 LogP: 1.89 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CNC(=O)COC(=O)c1nn2c(n1)nc(cc2C)C
InChi: 1S/C18H19N5O4/c1-11-8-12(2)23-18(20-11)21-16(22-23)17(25)27-10-15(24)19-9-13-4-6-14(26-3)7-5-13/h4-8H,9-10H2,1-3H3,(H,19,24)
InChiKey: NMNUULYVTSTHTM-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

T5528779

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	EYA transcriptional coactivator and phosphatase 2	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma mansoni	eyes absent homolog	Get druggable targets OG5_129664	All targets in OG5_129664
Brugia malayi	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129664	All targets in OG5_129664

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0065	0.2719
Schistosoma mansoni	adenosine kinase	0.0078	0.0238	0.5548
Entamoeba histolytica	ribokinase, putative	0.0078	0.0238	0.5
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0078	0.0238	1
Entamoeba histolytica	kinase, PfkB family	0.0078	0.0238	0.5
Trypanosoma brucei	ribokinase, putative	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Echinococcus multilocularis	adenosine kinase	0.0078	0.0238	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0065	1
Trypanosoma cruzi	adenosine kinase, putative	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0238	0.0238
Onchocerca volvulus	Putative pyridoxal kinase	0.0078	0.0238	0.0174
Echinococcus multilocularis	ribokinase	0.0078	0.0238	1
Mycobacterium tuberculosis	Adenosine kinase	0.0078	0.0238	0.149
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0078	0.0238	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0065	0.0065
Brugia malayi	Adenosine kinase-like	0.0078	0.0238	0.0238
Trypanosoma cruzi	adenosine kinase, putative	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.2045	1	1
Leishmania major	adenosine kinase-like protein	0.0078	0.0238	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0065	0.2719
Trichomonas vaginalis	ribokinase, putative	0.0078	0.0238	1
Trypanosoma brucei	adenosine kinase, putative	0.0078	0.0238	1
Leishmania major	adenosine kinase, putative	0.0078	0.0238	1
Entamoeba histolytica	fructokinase, putative	0.0078	0.0238	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Mycobacterium tuberculosis	Ribokinase RbsK	0.0078	0.0238	0.149
Brugia malayi	beta-lactamase	0.0043	0.0065	0.0065
Trypanosoma cruzi	ribokinase, putative	0.0078	0.0238	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0065	0.2719
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0065	0.0065
Brugia malayi	beta-lactamase family protein	0.0043	0.0065	0.0065
Toxoplasma gondii	ABC1 family protein	0.0043	0.0065	0.2719
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0078	0.0238	0.5
Schistosoma mansoni	eyes absent homolog	0.0106	0.0377	1
Trichomonas vaginalis	ribokinase, putative	0.0078	0.0238	1
Leishmania major	ribokinase, putative	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Onchocerca volvulus	Ribokinase homolog	0.0078	0.0238	0.0174
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0078	0.0238	0.149
Brugia malayi	hypothetical protein	0.0106	0.0377	0.0377
Leishmania major	putative PfkB family sugar kinase	0.0078	0.0238	1
Trypanosoma brucei	ribokinase, putative	0.0078	0.0238	1
Echinococcus granulosus	adenosine kinase	0.0078	0.0238	1
Schistosoma mansoni	ribokinase	0.0078	0.0238	0.5548
Trichomonas vaginalis	ribokinase, putative	0.0078	0.0238	1
Mycobacterium ulcerans	fructokinase, PfkB	0.0078	0.0238	1
Toxoplasma gondii	kinase, pfkB family protein	0.0078	0.0238	1
Trypanosoma cruzi	adenosine kinase, putative	0.0078	0.0238	1
Trichomonas vaginalis	conserved hypothetical protein	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0	0.5
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0078	0.0238	1
Schistosoma mansoni	adenosine kinase	0.0078	0.0238	0.5548
Mycobacterium leprae	Probable adenosine kinase adk	0.0078	0.0238	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1228	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0238	0.0238
Brugia malayi	beta-lactamase family protein	0.0043	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0065	0.0065
Leishmania major	adenosine kinase-like protein	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0377	0.0377
Brugia malayi	Ribokinase	0.0078	0.0238	0.0238
Trypanosoma cruzi	adenosine kinase, putative	0.0078	0.0238	1
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0078	0.0238	1
Echinococcus granulosus	ribokinase	0.0078	0.0238	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0078	0.0238	1
Giardia lamblia	Ribokinase	0.0078	0.0238	0.5
Toxoplasma gondii	kinase, pfkB family protein	0.0078	0.0238	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0065	0.0065
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0065	0.2719
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0377	0.0377
Onchocerca volvulus		0.2045	1	1
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0078	0.0238	0.5
Trypanosoma brucei	adenosine kinase, putative	0.0078	0.0238	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3548 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1553254

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1415372